import pandas as pd
import numpy as np
import tensorflow as tf
import torch
import torch.nn as nn
import pickle
import os
import random
from time import time
from sklearn.manifold import TSNE
import matplotlib.pyplot as plt
!! unzip data.zip
['Archive: data.zip', ' creating: data/', ' inflating: data/nice_embed_tsne.csv ', ' inflating: data/acid_properties.csv ', ' inflating: data/family_classification_sequences.tab ', ' inflating: data/family_classification_metadata.tab ']
seq_df = pd.read_table('data/family_classification_sequences.tab')
seq_df.head()
| Sequences | |
|---|---|
| 0 | MAFSAEDVLKEYDRRRRMEALLLSLYYPNDRKLLDYKEWSPPRVQV... |
| 1 | MSIIGATRLQNDKSDTYSAGPCYAGGCSAFTPRGTCGKDWDLGEQT... |
| 2 | MQNPLPEVMSPEHDKRTTTPMSKEANKFIRELDKKPGDLAVVSDFV... |
| 3 | MDSLNEVCYEQIKGTFYKGLFGDFPLIVDKKTGCFNATKLCVLGGK... |
| 4 | MEAKNITIDNTTYNFFKFYNINQPLTNLKYLNSERLCFSNAVMGKI... |
def make_codones(sseq):
crop = len(sseq) % 3
cropped_seq = sseq[:-crop] if crop > 0 else sseq
return [cropped_seq[i:i+3] for i in range(0, len(cropped_seq), 3)]
def seq_to3(seq):
splittings = [make_codones(seq[i:]) for i in range(3)]
return splittings
def create_all_codones(df):
codones = []
for i in range(df.shape[0]):
row = df.iloc[i, :][0]
codones.extend(seq_to3(row))
return codones
def read_or_create(read_path, producer):
if os.path.isfile(read_path):
print('reading', read_path)
with open(read_path, 'rb') as fp:
return pickle.load(fp)
result = producer()
print('saving', read_path)
with open(read_path, 'wb') as fp:
pickle.dump(result, fp)
return result
all_codones = read_or_create(read_path='data/all_codones.pickle',
producer= lambda: create_all_codones(seq_df))
reading data/all_codones.pickle
def generate_sample(index_words_list, context_window_size):
""" Form training pairs according to the skip-gram model. """
for index_words in index_words_list:
for index, center in enumerate(index_words):
context = random.randint(1, context_window_size)
# get a random target before the center word
for target in index_words[max(0, index - context): index]:
yield center, target
# get a random target after the center wrod
for target in index_words[index + 1: index + context + 1]:
yield center, target
def get_batch(iterator, batch_size):
""" Group a numerical stream into batches and yield them as Numpy arrays. """
while True:
center_batch = np.zeros(batch_size, dtype=np.int32)
target_batch = np.zeros(batch_size, dtype=np.int32)
for index in range(batch_size):
center_batch[index], target_batch[index] = next(iterator)
yield center_batch, target_batch
def flatten(x):
return [item for sublist in x for item in sublist]
def cod_to_dict(cod, dictionary):
return [dictionary[key] for key in cod]
def make_dictionary(all_codones):
flat_codones = flatten(all_codones)
unique_codones = set(flat_codones)
dictionary = {cod: i for i, cod in enumerate(unique_codones)}
return dictionary
def process_data(all_codones, dictionary, batch_size, skip_window):
cod_dicts = [cod_to_dict(cod, dictionary) for cod in all_codones]
single_gen = generate_sample(cod_dicts, context_window_size=skip_window)
batch_gen = get_batch(single_gen, batch_size=batch_size)
return batch_gen
def encode_one_hot(indices, vocab_size, long=False):
res = np.zeros((vocab_size, indices.shape[0]))
for i, ind in enumerate(indices):
res[ind][i] = 1.0
return torch.LongTensor(res)if long else torch.Tensor(res)
dictionary = make_dictionary(all_codones)
BATCH_SIZE = 128
SKIP_WINDOW = 12 # the context window
batch_gen = process_data(all_codones, dictionary, BATCH_SIZE, SKIP_WINDOW)
######################
class SkipGram(nn.Module):
def __init__(self, vocab_size, embed_size, batch_size, num_sampled, learning_rate):
super(SkipGram, self).__init__()
self.vocab_size = vocab_size
self.embed_size = embed_size
self.batch_size = batch_size
self.num_sampled = num_sampled
self.lr = learning_rate
self.embed_matrix = nn.Embedding(self.vocab_size, self.embed_size, sparse=True)
self.embed_matrix.weight = nn.Parameter(torch.FloatTensor(self.vocab_size, self.embed_size).uniform_(-1, 1))
self.not_embed_matrix = nn.Embedding(self.vocab_size, self.embed_size, sparse=True)
self.not_embed_matrix.weight = nn.Parameter(torch.FloatTensor(self.vocab_size, self.embed_size).uniform_(-1, 1))
self.optimizer = torch.optim.SparseAdam(self.parameters(), lr=learning_rate)
# self.optimizer = torch.optim.SGD(self.parameters(), lr=learning_rate)
def forward(self, x):
centers = x[0]
targets = x[1]
noise = torch.autograd.Variable(torch.Tensor(self.batch_size, self.num_sampled)\
.uniform_(0, self.vocab_size - 1).long())
centers_emb = self.embed_matrix(centers)
targets_ebm2 = self.not_embed_matrix(targets)
noise_emb = self.not_embed_matrix(noise)
main_loss = (centers_emb * targets_ebm2).sum(1).squeeze().sigmoid().log()
noise_loss = torch.bmm(noise_emb, centers_emb.unsqueeze(2)).neg().sigmoid().log().sum(1).squeeze()
loss = main_loss + noise_loss
return -loss.sum() / self.batch_size
VOCAB_SIZE = 9424
EMBED_SIZE = 100 # dimension of the word embedding vectors
NUM_SAMPLED = 2 # Number of negative examples to sample.
LEARNING_RATE = 2 * 1e-5
# LEARNING_RATE = 0.2
EPOCHS = 10
NUM_TRAIN_STEPS = int(sample_len / BATCH_SIZE * EPOCHS)
SKIP_STEP = 100
SAVE_STEP = 3000
model = SkipGram(VOCAB_SIZE, EMBED_SIZE, BATCH_SIZE, NUM_SAMPLED, LEARNING_RATE)
# model.load_state_dict(state_dict=torch.load("./nce_best_loss_0.9.pth.tar")["model"])
model.load_state_dict(state_dict=states)
######################
def make_dir(path):
""" Create a directory if there isn't one already. """
try:
os.mkdir(path)
except OSError:
pass
import shutil
def save_checkpoint(state, is_best, filename='checkpoint_nce.pth.tar'):
torch.save(state, filename)
if is_best:
shutil.copyfile(filename, 'model_nce_best.pth.tar')
def train_model(model, batch_gen, num_train_steps, learning_rate, skip_step):
total_loss = 0.0
initial_step = 0
best_loss = np.Inf
for index in range(initial_step, initial_step + num_train_steps):
centers, targets = next(batch_gen)
centers = torch.LongTensor(centers)
targets = torch.LongTensor(targets)
model.optimizer.zero_grad()
loss = model.forward((centers, targets))
loss.backward()
model.optimizer.step()
total_loss += loss.item()
if (index + 1) % skip_step == 0:
average_loss = total_loss / skip_step
print('Average loss at step {}: {:5.1f}'.format(index, average_loss))
is_best = average_loss < best_loss
if is_best:
best_loss = average_loss
if (index + 1) % SAVE_STEP == 0:
save_checkpoint({
'batch': index + 1,
'model': model.state_dict(),
'batch_loss': average_loss,
'best_loss': best_loss,
'optimizer' : model.optimizer.state_dict(),
}, is_best)
total_loss = 0.0
final_embed_matrix = model.embed_matrix.weight
return final_embed_matrix
final_embed_matrix = train_model(model, batch_gen, NUM_TRAIN_STEPS, LEARNING_RATE, SKIP_STEP)
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saved = torch.load("./checkpoint_nce.pth.tar")
saved["batch_loss"]
1.6459444308280944
final_embed_matrix = saved["model"]["embed_matrix.weight"]
tsne = TSNE(n_components=2, random_state=23)
XX = tsne.fit_transform(final_embed_matrix.detach())
tsne_df = pd.DataFrame(XX, columns=['x0', 'x1'])
unique_codones = sorted(dictionary, key=dictionary.get)
tsne_df['codone'] = list(unique_codones)
tsne_df.head()
| x0 | x1 | codone | |
|---|---|---|---|
| 0 | 5.041409 | 18.158710 | TYN |
| 1 | 26.973711 | 23.608444 | VDH |
| 2 | -42.263088 | 3.587888 | NXS |
| 3 | 2.751399 | -39.655048 | WAF |
| 4 | -29.252960 | 20.074591 | RQR |
def plot_tsne_df(df):
plt.figure(figsize=(15, 10))
plt.title('unlabeled encoding', fontsize=20)
plt.scatter(df.x0, df.x1, s=10)
plt.show()
plot_tsne_df(tsne_df)
filename = 'data/acid_properties.csv'
props = pd.read_csv(filename)
######################
def acid_dict(some_c, props):
prop_by_letter = [props[props.acid == let].iloc[:, 1:] for let in some_c]
df_concat = pd.concat(prop_by_letter)
res = df_concat.mean()
dres = dict(res)
dres['acid'] = some_c
return dres
save_path = 'data/all_acid_dicts.pickle'
producer = lambda: [acid_dict(some_c, props) for some_c in tsne_df.codone]
all_acid_dicts = read_or_create(save_path, producer)
reading data/all_acid_dicts.pickle
all_acid_df = pd.DataFrame(all_acid_dicts)
all_acid_df.head()
| acid | hydrophobicity | mass | number_of_atoms | volume | |
|---|---|---|---|---|---|
| 0 | DGG | -1.433333 | 76.396667 | 12.000000 | 77.100000 |
| 1 | WEC | -0.633333 | 139.488933 | 20.000000 | 158.233333 |
| 2 | QIC | 1.166667 | 114.809900 | 18.666667 | 139.666667 |
| 3 | HIE | -0.733333 | 126.470300 | 20.333333 | 152.766667 |
| 4 | HIP | -0.100000 | 115.804033 | 19.666667 | 144.200000 |
final_df = all_acid_df.join(tsne_df.set_index('codone'), on='acid')
final_df.head()
| acid | hydrophobicity | mass | number_of_atoms | volume | x0 | x1 | |
|---|---|---|---|---|---|---|---|
| 0 | DGG | -1.433333 | 76.396667 | 12.000000 | 77.100000 | 1.145444 | 19.600924 |
| 1 | WEC | -0.633333 | 139.488933 | 20.000000 | 158.233333 | 34.693008 | 13.960428 |
| 2 | QIC | 1.166667 | 114.809900 | 18.666667 | 139.666667 | -8.405204 | -13.001018 |
| 3 | HIE | -0.733333 | 126.470300 | 20.333333 | 152.766667 | 5.201958 | -11.678155 |
| 4 | HIP | -0.100000 | 115.804033 | 19.666667 | 144.200000 | 0.633364 | -5.237406 |
def plot_embedding_properties(final_df):
plt.figure(figsize=(25, 20))
for i, p in enumerate(['hydrophobicity', 'mass', 'number_of_atoms', 'volume']):
plt.subplot(2,2,i+1)
plt.title(p, fontsize=25)
plt.scatter(final_df.x0, final_df.x1, c=final_df[p], s=10)
plt.show()
plot_embedding_properties(final_df)
######################
filename = 'data/nice_embed_tsne.csv'
gensim_tsne_df = pd.read_csv(filename, index_col=0)
gensim_tsne_df.columns = ['x0', 'x1', 'codone']
plot_tsne_df(gensim_tsne_df)
final_df_nice = all_acid_df.join(gensim_tsne_df.set_index('codone'), on='acid')
plot_embedding_properties(final_df_nice)
Article with the original research can be found here http://journals.plos.org/plosone/article/file?id=10.1371/journal.pone.0141287&type=printable
Bonus task(no credit): visualize your embedding space in similar manner as minst example: https://www.tensorflow.org/versions/r0.12/how_tos/embedding_viz/
soft deadline: 14.10.2018 at 23.59
hard deadline: 17.01.2018 at 23.59